2-[(2E)-2-[(1-methyl-2-phenylquinolin-1-ium-4-yl)methylidene]-1,3-benzothiazol-3-yl]ethanol

C26H23N2OS+ — CID 44817043

About 2-[(2E)-2-[(1-methyl-2-phenylquinolin-1-ium-4-yl)methylidene]-1,3-benzothiazol-3-yl]ethanol

2-[(2E)-2-[(1-methyl-2-phenylquinolin-1-ium-4-yl)methylidene]-1,3-benzothiazol-3-yl]ethanol (PubChem CID 44817043) has the molecular formula C26H23N2OS+ and a molecular weight of 411.55 g/mol. Its IUPAC name is 2-[(2E)-2-[(1-methyl-2-phenylquinolin-1-ium-4-yl)methylidene]-1,3-benzothiazol-3-yl]ethanol.

Molecular Properties

• Compound Name: 2-[(2E)-2-[(1-methyl-2-phenylquinolin-1-ium-4-yl)methylidene]-1,3-benzothiazol-3-yl]ethanol
• PubChem CID: 44817043
• Molecular Formula: C26H23N2OS+
• Molecular Weight: 411.55 g/mol
• Exact Mass: 411.15
• IUPAC Name: 2-[(2E)-2-[(1-methyl-2-phenylquinolin-1-ium-4-yl)methylidene]-1,3-benzothiazol-3-yl]ethanol
• SMILES: C[n+]1c(-c2ccccc2)cc(/C=C2/Sc3ccccc3N2CCO)c2ccccc21
• InChI: InChI=1S/C26H23N2OS/c1-27-22-12-6-5-11-21(22)20(17-24(27)19-9-3-2-4-10-19)18-26-28(15-16-29)23-13-7-8-14-25(23)30-26/h2-14,17-18,29H,15-16H2,1H3/q+1
• InChIKey: KSYBZCRWLSNWPX-UHFFFAOYSA-N
• XLogP: 5.23
• TPSA: 27.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	411.55
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(2E)-2-[(1-methyl-2-phenylquinolin-1-ium-4-yl)methylidene]-1,3-benzothiazol-3-yl]ethanol?

The IUPAC name of 2-[(2E)-2-[(1-methyl-2-phenylquinolin-1-ium-4-yl)methylidene]-1,3-benzothiazol-3-yl]ethanol (CID 44817043) is 2-[(2E)-2-[(1-methyl-2-phenylquinolin-1-ium-4-yl)methylidene]-1,3-benzothiazol-3-yl]ethanol.

What is the SMILES notation for 2-[(2E)-2-[(1-methyl-2-phenylquinolin-1-ium-4-yl)methylidene]-1,3-benzothiazol-3-yl]ethanol?

The canonical SMILES for 2-[(2E)-2-[(1-methyl-2-phenylquinolin-1-ium-4-yl)methylidene]-1,3-benzothiazol-3-yl]ethanol is C[n+]1c(-c2ccccc2)cc(/C=C2/Sc3ccccc3N2CCO)c2ccccc21.

What is the InChIKey of 2-[(2E)-2-[(1-methyl-2-phenylquinolin-1-ium-4-yl)methylidene]-1,3-benzothiazol-3-yl]ethanol?

The InChIKey is KSYBZCRWLSNWPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N2OS/c1-27-22-12-6-5-11-21(22)20(17-24(27)19-9-3-2-4-10-19)18-26-28(15-16-29)23-13-7-8-14-25(23)30-26/h2-14,17-18,29H,15-16H2,1H3/q+1.

What are the key properties of 2-[(2E)-2-[(1-methyl-2-phenylquinolin-1-ium-4-yl)methylidene]-1,3-benzothiazol-3-yl]ethanol?

2-[(2E)-2-[(1-methyl-2-phenylquinolin-1-ium-4-yl)methylidene]-1,3-benzothiazol-3-yl]ethanol has a molecular weight of 411.55 g/mol, XLogP of 5.23, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2E)-2-[(1-methyl-2-phenylquinolin-1-ium-4-yl)methylidene]-1,3-benzothiazol-3-yl]ethanol is sourced from PubChem (CID 44817043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).